U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CaMn6SiO12 by Materials Project
Abstract
CaMn6SiO12 is Hausmannite-derived structured and crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.32 Å) and four longer (2.49 Å) Ca–O bond lengths. There are three inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four MnO6 octahedra, corners with two equivalent SiO4 tetrahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Mn–O bond distances ranging from 1.96–2.30 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO6 octahedra, corners with two equivalent SiO4 tetrahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Mn–O bond distances ranging from 1.91–2.18 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO6 octahedra, corners with two equivalent SiO4 tetrahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles rangemore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-565446
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; CaMn6SiO12; Ca-Mn-O-Si
- OSTI Identifier:
- 1272515
- DOI:
- https://doi.org/10.17188/1272515
Citation Formats
The Materials Project. Materials Data on CaMn6SiO12 by Materials Project. United States: N. p., 2017.
Web. doi:10.17188/1272515.
The Materials Project. Materials Data on CaMn6SiO12 by Materials Project. United States. doi:https://doi.org/10.17188/1272515
The Materials Project. 2017.
"Materials Data on CaMn6SiO12 by Materials Project". United States. doi:https://doi.org/10.17188/1272515. https://www.osti.gov/servlets/purl/1272515. Pub date:Fri Jun 23 00:00:00 EDT 2017
@article{osti_1272515,
title = {Materials Data on CaMn6SiO12 by Materials Project},
author = {The Materials Project},
abstractNote = {CaMn6SiO12 is Hausmannite-derived structured and crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.32 Å) and four longer (2.49 Å) Ca–O bond lengths. There are three inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four MnO6 octahedra, corners with two equivalent SiO4 tetrahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Mn–O bond distances ranging from 1.96–2.30 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO6 octahedra, corners with two equivalent SiO4 tetrahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Mn–O bond distances ranging from 1.91–2.18 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO6 octahedra, corners with two equivalent SiO4 tetrahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Mn–O bond distances ranging from 1.97–2.28 Å. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–61°. All Si–O bond lengths are 1.64 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn3+ and one Si4+ atom. In the second O2- site, O2- is bonded to one Ca2+ and three Mn3+ atoms to form a mixture of distorted edge and corner-sharing OCaMn3 tetrahedra. In the third O2- site, O2- is bonded to one Ca2+ and three Mn3+ atoms to form a mixture of distorted edge and corner-sharing OCaMn3 trigonal pyramids.},
doi = {10.17188/1272515},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri Jun 23 00:00:00 EDT 2017},
month = {Fri Jun 23 00:00:00 EDT 2017}
}